Molecule

ID:104137

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₅O₆
Molecular Mass
387.34678
Exact Mass
387.11788329
Charge
0
InChI
InChI=1S/C17H17N5O6/c23-6-9-11(24)12(25)16(28-9)22-7-18-10-13(22)19-17(21-15(10)27)20-14(26)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,23-25H,6H2,(H2,19,20,21,26,27)
InChIKey
WZKJANWNNBJHRS-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)n1cnc2c1nc(NC(=O)c1ccccc1)[nH]c2=O
Isomeric Smiles
OCC1OC(C(O)C1O)n1cnc2c1nc(NC(=O)c1ccccc1)[nH]c2=O
Calculated Properties
JChem
Acid pKa
8.986423
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-0.920731
LogD (pH = 7.4)
-0.9304331
Log P
-0.92060214
Molar Refractivity
94.7354
Polarizability
35.512863
Polar Surface Area
158.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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